Peak alignment software tools | NMR-based metabolomics

Spectral alignment is one of the main processing steps in metabolomic studies involving multiple samples. When analyzing multiple spectra, the position of the peaks corresponding to the same metabolic feature may be affected by non-linear shifts. In NMR-based studies, these shifts are observed in the ppm axis and are usually introduced by differences in the chemical environment of the sample like ionic strength, pH, or protein content.